4-amino-1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;1-[(2R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-yl]-4-methylpyrimidin-2-one

C21H27F4N5O6 — CID 158144637

IUPAC4-amino-1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;1-[(2R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-yl]-4-methylpyrimidin-2-one
SMILESCC[C@H]1O[C@@H](n2ccc(C)nc2=O)C(F)(F)C1C.Nc1ccn([C@@H]2O[C@H](CO)C(O)C2(F)F)c(=O)n1
InChIInChI=1S/C12H16F2N2O2.C9H11F2N3O4/c1-4-9-8(3)12(13,14)10(18-9)16-6-5-7(2)15-11(16)17;10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h5-6,8-10H,4H2,1-3H3;1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t8?,9-,10-;4-,6?,7-/m11/s1
InChIKeyFUJCEVZDVYCIJA-KFIFMPLGSA-N
MW521.47 g/mol
LogP0.84
Rot. Bonds4

About 4-amino-1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;1-[(2R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-yl]-4-methylpyrimidin-2-one

4-amino-1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;1-[(2R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-yl]-4-methylpyrimidin-2-one (PubChem CID 158144637) has the molecular formula C21H27F4N5O6 and a molecular weight of 521.47 g/mol. Its IUPAC name is 4-amino-1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;1-[(2R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-yl]-4-methylpyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;1-[(2R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-yl]-4-methylpyrimidin-2-one
PubChem CID158144637
Molecular FormulaC21H27F4N5O6
Molecular Weight521.47 g/mol
Exact Mass521.19
IUPAC Name4-amino-1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;1-[(2R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-yl]-4-methylpyrimidin-2-one
SMILESCC[C@H]1O[C@@H](n2ccc(C)nc2=O)C(F)(F)C1C.Nc1ccn([C@@H]2O[C@H](CO)C(O)C2(F)F)c(=O)n1
InChIInChI=1S/C12H16F2N2O2.C9H11F2N3O4/c1-4-9-8(3)12(13,14)10(18-9)16-6-5-7(2)15-11(16)17;10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h5-6,8-10H,4H2,1-3H3;1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t8?,9-,10-;4-,6?,7-/m11/s1
InChIKeyFUJCEVZDVYCIJA-KFIFMPLGSA-N
XLogP0.84
TPSA154.72 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.47
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 4-amino-1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;1-[(2R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-yl]-4-methylpyrimidin-2-one with MolForge

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Related Compounds

4-amino-1-[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl](213C,1,3-15N2)pyrimidin-2-one
CID 129010189
4-amino-1-[(2R,4R,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 6093357
4-amino-1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 11054511
4-amino-1-[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 117072635
potassium;4-amino-1-[(4S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;carbanide
CID 156727396
4-amino-1-[(2R,4S,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,4S,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-yl]pyrimidin-2-one;azane;bis[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;deuterio(fluoro)methane;1-[(2R,4S,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one;1-[(2R,4S,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one;methanol;sulfanylidene-[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;hydrofluoride
CID 158924369
4-amino-1-[(3S,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 58855695
4-amino-1-[(2R,4R,5S)-5-(chloromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 58364591
4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 90213479
4-amino-1-[3,3-difluoro-4-hydroxy-5-(trimethylsilyloxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10019846
2,4-dimethylpyrimidine;(4S,5R)-5-ethyl-3,3-difluoro-2,4-dimethyloxolane;1-[(2R,4S,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-yl]-4-methylpyrimidin-2-one
CID 162086291
4-amino-1-[(2R,3R,4S,5R)-3-amino-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 66576269

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;1-[(2R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-yl]-4-methylpyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;1-[(2R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-yl]-4-methylpyrimidin-2-one (CID 158144637) is 4-amino-1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;1-[(2R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-yl]-4-methylpyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;1-[(2R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-yl]-4-methylpyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;1-[(2R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-yl]-4-methylpyrimidin-2-one is CC[C@H]1O[C@@H](n2ccc(C)nc2=O)C(F)(F)C1C.Nc1ccn([C@@H]2O[C@H](CO)C(O)C2(F)F)c(=O)n1.
What is the InChIKey of 4-amino-1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;1-[(2R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-yl]-4-methylpyrimidin-2-one?
The InChIKey is FUJCEVZDVYCIJA-KFIFMPLGSA-N. The full InChI is InChI=1S/C12H16F2N2O2.C9H11F2N3O4/c1-4-9-8(3)12(13,14)10(18-9)16-6-5-7(2)15-11(16)17;10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h5-6,8-10H,4H2,1-3H3;1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t8?,9-,10-;4-,6?,7-/m11/s1.
What are the key properties of 4-amino-1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;1-[(2R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-yl]-4-methylpyrimidin-2-one?
4-amino-1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;1-[(2R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-yl]-4-methylpyrimidin-2-one has a molecular weight of 521.47 g/mol, XLogP of 0.84, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;1-[(2R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-yl]-4-methylpyrimidin-2-one is sourced from PubChem (CID 158144637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).